N'-(4-(2-(4-fluorophenylamino)-2-oxoethoxy)benzylidene)-2-cyanoacetohydrazide

ID: ALA374510

Chembl Id: CHEMBL374510

PubChem CID: 5506952

Max Phase: Preclinical

Molecular Formula: C18H15FN4O3

Molecular Weight: 354.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CCC(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C18H15FN4O3/c19-14-3-5-15(6-4-14)22-18(25)12-26-16-7-1-13(2-8-16)11-21-23-17(24)9-10-20/h1-8,11H,9,12H2,(H,22,25)(H,23,24)/b21-11-

Standard InChI Key:  YJCKBSBWZYOLAS-NHDPSOOVSA-N

Alternative Forms

1. Parent:

   

   ALA374510

   N''-(4-(2-(4-fluorophenylamino)-2-oxoethoxy)benzylidene)-2-cyanoacetohydrazide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 354.34

Molecular Weight (Monoisotopic): 354.1128

AlogP: 2.21

#Rotatable Bonds: 7

Polar Surface Area: 103.58

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.84

CX Basic pKa: 1.35

CX LogP: 1.96

CX LogD: 1.94

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: -2.30

References

1. Desai PV, Patny A, Sabnis Y, Tekwani B, Gut J, Rosenthal P, Srivastava A, Avery M..  (2004)  Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database.,  47  (26): [PMID:15588096] [10.1021/jm0493717]

Source

Source(1):

• Scientific Literature